Structure of PDB 4ith Chain B Binding Site BS01
Receptor Information
>4ith Chain B (length=270) Species:
9606
(Homo sapiens) [
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LNVIKMKSSDFLESAELKVSLAFHRTQGLMIMKTVYKGPNCIEHNEALLE
EAKMMNRLRHSRVVKLLGVIIEEGKYSLVMEYMEKGNLMHVLKAEMSTPL
SVKGRIILEIIEGMAYLHGKGVIHKDLKPENILVDNDFHIKIADLGLASF
KMWSKLNNEEHNEGTLYYMAPEHLNDVNAKPTEKSDVYSFAVVLWAIFAN
KEPYENAIAEQQLIMAIKSGNRPDVDDITEYCPREIISLMKLCWEANPEA
RPTFPGIEEKFRPFYLSQLE
Ligand information
Ligand ID
RCM
InChI
InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1
InChIKey
WIKGAEMMNQTUGL-SNVBAGLBSA-N
SMILES
Software
SMILES
CACTVS 3.370
CN1C(=O)N[CH](Cc2c[nH]c3c(Cl)cccc23)C1=O
OpenEye OEToolkits 1.7.6
CN1C(=O)C(NC1=O)Cc2c[nH]c3c2cccc3Cl
OpenEye OEToolkits 1.7.6
CN1C(=O)[C@H](NC1=O)Cc2c[nH]c3c2cccc3Cl
CACTVS 3.370
CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
ACDLabs 12.01
O=C1NC(C(=O)N1C)Cc3c2cccc(Cl)c2nc3
Formula
C13 H12 Cl N3 O2
Name
(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione
ChEMBL
CHEMBL370438
DrugBank
ZINC
ZINC000013983453
PDB chain
4ith Chain B Residue 307 [
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Receptor-Ligand Complex Structure
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PDB
4ith
Structural Basis of RIP1 Inhibition by Necrostatins.
Resolution
2.25 Å
Binding residue
(original residue number in PDB)
M67 L70 V75 V76 L78 M92 A155 D156 S161 F162
Binding residue
(residue number reindexed from 1)
M55 L58 V63 V64 L66 M80 A143 D144 S149 F150
Annotation score
1
Binding affinity
MOAD
: ic50=0.3169uM
BindingDB: IC50=200nM,EC50=18nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D138 K140 E142 N143 D156 T189
Catalytic site (residue number reindexed from 1)
D126 K128 E130 N131 D144 T165
Enzyme Commision number
2.7.11.1
: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672
protein kinase activity
GO:0005524
ATP binding
Biological Process
GO:0006468
protein phosphorylation
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:4ith
,
PDBe:4ith
,
PDBj:4ith
PDBsum
4ith
PubMed
23473668
UniProt
Q13546
|RIPK1_HUMAN Receptor-interacting serine/threonine-protein kinase 1 (Gene Name=RIPK1)
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